Dynamical Aspects of TEM-1 β-Lactamase Probed by Molecular Dynamics

The dynamical aspects of the fully hydrated TEM-1 β-lactamase have been determined by a 5 ns Molecular Dynamics simulation. Starting from the crystallographic coordinates, the protein shows a relaxation in water with an overall root mean square deviation from the crystal structure increasing up to 0.17 nm, within the first nanosecond. Then a plateau is reached and the molecule fluctuates around an equilibrium conformation. The results obtained in the first nanosecond are in agreement with those of a previous simulation (Diaz et al., J. Am. Chem. Soc., (2003) 125, 672–684). The successive equilibrium conformation in solution shows an increased mobility characterized by the following aspects. A flap-like translational motion anchores the Ω-loop to the body of the enzyme. A relevant part of the backbone dynamics implies a rotational motion of one domain relative to the other. The water molecules in the active site can exchange with different residence times. The H-bonding networks formed by the catalytic residues are frequently interrupted by water molecules that could favour proton transfer reactions. An additional simulation, where the aspartyl dyad D214–D233 was considered fully deprotonated, shows that the active site is destabilized.     

Hybrid Siloxane-Based Nano Building Blocks for Optical Applications: Optimization of the Synthetic Procedures by Spectroscopic Analysis

Diphenylsilanediol (DPDO) reacts with triethoxysilane (TREOS) in anhydrous conditions and in the presence of pyridine, to form complex mixtures of linear and cyclic condensation products which were identified by ²⁹Si NMR and ATR/FTIR spectroscopies. The distribution of products can be varied by modifying the reaction conditions. Spectroscopic analysis allowed to identify the optimal reagents ratio and concentration for the production of hetero-condensation products minimizing the number of residual –OH groups whose presence would affect the performance of optical waveguides based on the synthesised nano building blocks.     

Nature of the chemical bond between metal atoms and oxide surfaces: new evidences from spin density studies of K atoms on alkaline earth oxides

We have studied the interaction of K atoms with the surface of polycrystalline alkaline-earth metal oxides (MgO, CaO, SrO) by means of CW- and Pulsed-EPR, UV-Vis-NIR spectroscopies and DFT cluster model calculations. The K adsorption site is proposed to be an anionic reverse corner formed at the intersection of two steps, where K binds by more than 1 eV, resulting in thermally stable species up to about 400 K. The bonding has small covalent and large polarization contributions, and the K atom remains neutral, with one unpaired electron in the valence shell. The interaction results in strong modifications of the K electronic wave function which are directly reflected by the hyperfine coupling constant, (K)a(iso). This is found to be a very efficient "probe" to measure the degree of metal-oxide interaction which directly depends on the substrate basicity. These results provide an original and general model of the early stages of the metal-support interaction in the case of ionic oxides.     

On the Characterization of the Dynamic Performances of Planar Manipulators

The characterization of the dynamic performances of a manipulator is important both to compare different manipulators and to improve the dynamic performances of a manipulator during the design stage. In a previous paper the concepts of swiftness and of dynamic isotropy were used to characterize some dynamic performances of 3-dof manipulators. This paper analyzes the usefulness of these concepts for three-dof planar manipulators and shows that the concept of swiftness is still significant, whereas the concept of dynamic isotropy has no practical interest. Moreover, it introduces three new dynamic properties that are useful in the design of a 3-dof planar manipulator. Finally, it proposes some indices that measure both the swiftness and the three new dynamic properties and shows how to use them, both for evaluating the dynamic performances of a given 3-dof planar manipulator and for improving the dynamic performances during its design.     

Preliminary evidence for UA(1) breaking in QCD from lattice calculations

We suggest a simple definition of the topological charge density Q(x) in the lattice Yang-Mills theory and evaluate A≡∝d⁴x〈Q(x)Q(0)〉 in SU(2) by Monte Carlo simulation. The “data” interpolate well between the strong and weak coupling expansions, which we compute to order g^?12 and g⁶, respectively. After subtraction of the perturbative tail, our points exhibit the expected asymptotic freedom behaviour giving $\text{A}{}^{\mathrm{<mtext>1</mtext><mtext>4</mtext>}}\text{≌(0.11±0.02)K}{}^{\mathrm{<mtext>1</mtext><mtext>2</mtext>}}$, K being the SU(2) quarkless string tension. Although a larger value for $\text{A}{}^{\mathrm{<mtext>1</mtext><mtext>4</mtext>}}\text{K}{}^{\mathrm{<mtext>?</mtext><mtext>1</mtext><mtext>2</mtext>}}$ would be preferable, we are led to conclude (at least tentatively) that the U_A(1) problem of QCD is indeed solved perturbatively in the quark loop expansion.     

Infrared spectrum and vibrational potential function of thionylimide (HNSO)

The ir absorption of gaseous HNSO, DNSO and H¹⁵NSO is recorded in the range 300–4100 cm^?1 at medium resolution. Besides the fundamental vibrations, overtones and combination bands are measured and assigned. From these data, combined with the ir absorptions of four more isotopic species of thionylimide, and with the centrifugal distortion constants of HNSO and DNSO, a harmonic force field, with 11 constants was derived.     

Ko and λ production at the CERN ISR

Transverse momentum distributions of $\text{λ}{}^{\mathrm{o}}\text{,}\text{λ}{}^{\mathrm{o}}$, and K^o, produced in pp collisions at x = 0, have obtained at the CERN ISR. The K^o yield is in agreement with published K⁺, K^? results, obtained at this centre-of-mass energy (√s≈44 GeV). The results on $\text{λ}{}^{\mathrm{o}}\text{and}\text{λ}{}^{\mathrm{o}}$ production obtained in this experiment are compared with results obtained at lower centre-of-mass energies.